[(6S)-2,2-dimethyl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-(2-methyl-1H-pyrrol-3-yl)methanone

C16H24N2O3 — CID 129349515

IUPAC[(6S)-2,2-dimethyl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-(2-methyl-1H-pyrrol-3-yl)methanone
SMILESCc1[nH]ccc1C(=O)N1CC(C)(C)O[C@@]2(CCCOC2)C1
InChIInChI=1S/C16H24N2O3/c1-12-13(5-7-17-12)14(19)18-9-15(2,3)21-16(10-18)6-4-8-20-11-16/h5,7,17H,4,6,8-11H2,1-3H3/t16-/m0/s1
InChIKeyQPPDPCCIHMBAOB-INIZCTEOSA-N
MW292.38 g/mol
LogP2.12
Rot. Bonds1

About [(6S)-2,2-dimethyl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-(2-methyl-1H-pyrrol-3-yl)methanone

[(6S)-2,2-dimethyl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-(2-methyl-1H-pyrrol-3-yl)methanone (PubChem CID 129349515) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is [(6S)-2,2-dimethyl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-(2-methyl-1H-pyrrol-3-yl)methanone.

Molecular Properties

Compound Name[(6S)-2,2-dimethyl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-(2-methyl-1H-pyrrol-3-yl)methanone
PubChem CID129349515
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name[(6S)-2,2-dimethyl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-(2-methyl-1H-pyrrol-3-yl)methanone
SMILESCc1[nH]ccc1C(=O)N1CC(C)(C)O[C@@]2(CCCOC2)C1
InChIInChI=1S/C16H24N2O3/c1-12-13(5-7-17-12)14(19)18-9-15(2,3)21-16(10-18)6-4-8-20-11-16/h5,7,17H,4,6,8-11H2,1-3H3/t16-/m0/s1
InChIKeyQPPDPCCIHMBAOB-INIZCTEOSA-N
XLogP2.12
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(6S)-2,2-dimethyl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-(2-methyl-1H-pyrrol-3-yl)methanone?
The IUPAC name of [(6S)-2,2-dimethyl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-(2-methyl-1H-pyrrol-3-yl)methanone (CID 129349515) is [(6S)-2,2-dimethyl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-(2-methyl-1H-pyrrol-3-yl)methanone.
What is the SMILES notation for [(6S)-2,2-dimethyl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-(2-methyl-1H-pyrrol-3-yl)methanone?
The canonical SMILES for [(6S)-2,2-dimethyl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-(2-methyl-1H-pyrrol-3-yl)methanone is Cc1[nH]ccc1C(=O)N1CC(C)(C)O[C@@]2(CCCOC2)C1.
What is the InChIKey of [(6S)-2,2-dimethyl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-(2-methyl-1H-pyrrol-3-yl)methanone?
The InChIKey is QPPDPCCIHMBAOB-INIZCTEOSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-12-13(5-7-17-12)14(19)18-9-15(2,3)21-16(10-18)6-4-8-20-11-16/h5,7,17H,4,6,8-11H2,1-3H3/t16-/m0/s1.
What are the key properties of [(6S)-2,2-dimethyl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-(2-methyl-1H-pyrrol-3-yl)methanone?
[(6S)-2,2-dimethyl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-(2-methyl-1H-pyrrol-3-yl)methanone has a molecular weight of 292.38 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-2,2-dimethyl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-(2-methyl-1H-pyrrol-3-yl)methanone is sourced from PubChem (CID 129349515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).